Chemical ID: 7201243

CC(C)[NH2+]CC(COc1ccccc1C(C)(C)C)O
Chemical ID:
7201243
Name [?]:
[2-hydroxy-3-(2-tert-butylphenoxy)-propyl]-isopropyl-ammonium
SMILES [?]:
CC(C)[NH2+]CC(COc1ccccc1C(C)(C)C)O
InChi [?]:
InChI=1/C16H27NO2/c1-12(2)17-10-13(18)11-19-15-9-7-6-8-14(15)16(3,4)5/h6-9,12-13,17-18H,10-11H2,1-5H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,16,17,18,12,11,13,10,5,7,2,6,14,9,15,4,19,8/E:(1,2)(3,4,5)/rA:19cCCCN+CCCOCCCCCCCCCCO/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s15;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H28NO2+
All Atoms:47
Heavy Atoms:19
Chiral Atoms:1
ZAP Information [?]
Total:-24.0559
Area:485.439
Solvation:-36.1919
Coulombic:10.3277
Bond Count [?]
All:19
Single:16
Double:3
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:266.399
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:3.37
LogP (Chemaxon):3.42

Name Annotations

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Descriptor Annotations

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